(2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide

C35H48N4O6 — CID 146507439

About (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide

(2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide (PubChem CID 146507439) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide
• PubChem CID: 146507439
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide
• SMILES: CC(C)CC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C35H48N4O6/c1-25(2)14-16-29(34(43)38-30(32(41)35(3)24-45-35)22-27-12-8-5-9-13-27)37-33(42)28(17-15-26-10-6-4-7-11-26)36-31(40)23-39-18-20-44-21-19-39/h4-13,25,28-30H,14-24H2,1-3H3,(H,36,40)(H,37,42)(H,38,43)/t28-,29-,30-,35+/m0/s1
• InChIKey: NLAIUANJZXBIHA-UAFVBSIISA-N
• XLogP: 2.44
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

The IUPAC name of (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide (CID 146507439) is (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

The canonical SMILES for (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide is CC(C)CC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

The InChIKey is NLAIUANJZXBIHA-UAFVBSIISA-N. The full InChI is InChI=1S/C35H48N4O6/c1-25(2)14-16-29(34(43)38-30(32(41)35(3)24-45-35)22-27-12-8-5-9-13-27)37-33(42)28(17-15-26-10-6-4-7-11-26)36-31(40)23-39-18-20-44-21-19-39/h4-13,25,28-30H,14-24H2,1-3H3,(H,36,40)(H,37,42)(H,38,43)/t28-,29-,30-,35+/m0/s1.

What are the key properties of (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

(2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide has a molecular weight of 620.79 g/mol, XLogP of 2.44, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide is sourced from PubChem (CID 146507439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).